N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 393187
• 分子式: C22H24FN3O2S
• 平均质量: 413.5082632
• 单一同位素质量: 413.15732624
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1oc(cc1)CSC)(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2S/c1-22(2)10-18(25-21(27)20-9-8-16(28-20)13-29-3)17-12-24-26(19(17)11-22)15-6-4-14(23)5-7-15/h4-9,12,18H,10-11,13H2,1-3H3,(H,25,27)
• InChIKey: AYDOXQXVVHTETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.918056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.035802
• LogD (pH = 7.4): 4.0358768
• Log P: 4.0358777
• 摩尔折射率: 114.3787 cm^3
• 极化性: 43.34658 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -7.72
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4